N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(3-nitrophenoxy)acetamide

C21H14ClN3O5 — CID 46231282

IUPACN-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(3-nitrophenoxy)acetamide
SMILESO=C(COc1cccc([N+](=O)[O-])c1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C21H14ClN3O5/c22-14-6-9-19-18(10-14)24-21(30-19)13-4-7-15(8-5-13)23-20(26)12-29-17-3-1-2-16(11-17)25(27)28/h1-11H,12H2,(H,23,26)
InChIKeyLQPRDZOCWJBERO-UHFFFAOYSA-N
MW423.81 g/mol
LogP5.07
Rot. Bonds6

About N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(3-nitrophenoxy)acetamide

N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(3-nitrophenoxy)acetamide (PubChem CID 46231282) has the molecular formula C21H14ClN3O5 and a molecular weight of 423.81 g/mol. Its IUPAC name is N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(3-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(3-nitrophenoxy)acetamide
PubChem CID46231282
Molecular FormulaC21H14ClN3O5
Molecular Weight423.81 g/mol
Exact Mass423.06
IUPAC NameN-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(3-nitrophenoxy)acetamide
SMILESO=C(COc1cccc([N+](=O)[O-])c1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C21H14ClN3O5/c22-14-6-9-19-18(10-14)24-21(30-19)13-4-7-15(8-5-13)23-20(26)12-29-17-3-1-2-16(11-17)25(27)28/h1-11H,12H2,(H,23,26)
InChIKeyLQPRDZOCWJBERO-UHFFFAOYSA-N
XLogP5.07
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.81
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenoxy)acetamide
CID 46230595
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-ethylphenoxy)acetamide
CID 46231324
2-(4-chlorophenoxy)-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 3498048
N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-2-phenoxyacetamide
CID 4679023
2-(3-methylphenoxy)-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 7325875
N-(2,5-dichlorophenyl)-2-(3-nitrophenoxy)acetamide
CID 7865410
2-phenoxy-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 1324569
2-(4-methoxyphenoxy)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 17092669
N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-phenoxyacetamide
CID 17092656
N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]-2-naphthalen-2-yloxyacetamide
CID 2281677
N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(4-chloro-3-nitrophenoxy)acetamide
CID 21213278
N-(4-methylsulfanylphenyl)-2-(3-nitrophenoxy)acetamide
CID 51287734

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(3-nitrophenoxy)acetamide?
The IUPAC name of N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(3-nitrophenoxy)acetamide (CID 46231282) is N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(3-nitrophenoxy)acetamide.
What is the SMILES notation for N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(3-nitrophenoxy)acetamide?
The canonical SMILES for N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(3-nitrophenoxy)acetamide is O=C(COc1cccc([N+](=O)[O-])c1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1.
What is the InChIKey of N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(3-nitrophenoxy)acetamide?
The InChIKey is LQPRDZOCWJBERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O5/c22-14-6-9-19-18(10-14)24-21(30-19)13-4-7-15(8-5-13)23-20(26)12-29-17-3-1-2-16(11-17)25(27)28/h1-11H,12H2,(H,23,26).
What are the key properties of N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(3-nitrophenoxy)acetamide?
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(3-nitrophenoxy)acetamide has a molecular weight of 423.81 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(3-nitrophenoxy)acetamide is sourced from PubChem (CID 46231282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).